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Li(PrAu)2

Alexandria ALEX

Alex-ID: agm041246038 · Space group: Immm (#71)

Basic Information

Formula
Li(PrAu)2
Alex-ID
agm041246038
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.92
ų
Cell a
5.9764
Å
Cell b
5.9764
Å
Cell c
5.9764
Å
α angle
139.45
°
β angle
111.56
°
γ angle
82.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PrAu)2
Li
1.00 · 20.0%
Pr
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.6091
eV/atom
Corrected total energy
-21.0821
eV
Raw total energy
-21.0821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4056
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

LiPrAu PrAu

Computed at

2025-04-16 16:04:17

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041246038).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm041246038
data_agm041246038
_cell_length_a     5.97637
_cell_length_b     5.97637
_cell_length_c     5.97637
_cell_angle_alpha  139.44900
_cell_angle_beta   111.56349
_cell_angle_gamma  82.68296
_cell_volume       124.92245
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.29433 0.29433 0.00000 1.00000
  Pr2 Pr 0.70567 0.70567 0.00000 1.00000
  Au1 Au 0.73137 0.00000 0.73137 1.00000
  Au2 Au 0.26863 0.00000 0.26863 1.00000
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